4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one

C46H42N8O2 — CID 158103657

IUPAC4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one
SMILES[C-]#[N+]c1cc(N)cc(-c2cn(C3CCC(=O)CC3)c3cc(C)c([N+]#[C-])cc23)c1.[C-]#[N+]c1cc(N)cc(-c2cn(C3CCC(O)CC3)c3cc(C)c([N+]#[C-])cc23)c1
InChIInChI=1S/C23H22N4O.C23H20N4O/c2*1-14-8-23-20(12-22(14)26-3)21(15-9-16(24)11-17(10-15)25-2)13-27(23)18-4-6-19(28)7-5-18/h8-13,18-19,28H,4-7,24H2,1H3;8-13,18H,4-7,24H2,1H3
InChIKeyFPONEYGAKMFVTN-UHFFFAOYSA-N
MW738.90 g/mol
LogP11.76
Rot. Bonds4

About 4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one

4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one (PubChem CID 158103657) has the molecular formula C46H42N8O2 and a molecular weight of 738.90 g/mol. Its IUPAC name is 4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one
PubChem CID158103657
Molecular FormulaC46H42N8O2
Molecular Weight738.90 g/mol
Exact Mass738.34
IUPAC Name4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one
SMILES[C-]#[N+]c1cc(N)cc(-c2cn(C3CCC(=O)CC3)c3cc(C)c([N+]#[C-])cc23)c1.[C-]#[N+]c1cc(N)cc(-c2cn(C3CCC(O)CC3)c3cc(C)c([N+]#[C-])cc23)c1
InChIInChI=1S/C23H22N4O.C23H20N4O/c2*1-14-8-23-20(12-22(14)26-3)21(15-9-16(24)11-17(10-15)25-2)13-27(23)18-4-6-19(28)7-5-18/h8-13,18-19,28H,4-7,24H2,1H3;8-13,18H,4-7,24H2,1H3
InChIKeyFPONEYGAKMFVTN-UHFFFAOYSA-N
XLogP11.76
TPSA116.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.90
LogP ≤ 511.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one with MolForge

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Related Compounds

4-[5-[4-[5-[4-(4-Hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid
CID 67113286
Ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate
CID 67113552
3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide
CID 91254276
4-[3-(3-Amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one
CID 145769094
4-[3-(3-Amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
CID 145769120
1-(4-Hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile
CID 157537785
4-[3-(3-Amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-5-isocyanoaniline
CID 158686465
4-[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclohexan-1-one;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindol-3-yl]-2-methylaniline
CID 158751261
4-(3-Bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one
CID 160173689
4-[3-(2,3-Dimethylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyanoindol-1-yl]cyclohexan-1-one;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
CID 160317253
4-[3-(3-Amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane
CID 160574392
4-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one
CID 160725881

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one (CID 158103657) is 4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one is [C-]#[N+]c1cc(N)cc(-c2cn(C3CCC(=O)CC3)c3cc(C)c([N+]#[C-])cc23)c1.[C-]#[N+]c1cc(N)cc(-c2cn(C3CCC(O)CC3)c3cc(C)c([N+]#[C-])cc23)c1.
What is the InChIKey of 4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one?
The InChIKey is FPONEYGAKMFVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O.C23H20N4O/c2*1-14-8-23-20(12-22(14)26-3)21(15-9-16(24)11-17(10-15)25-2)13-27(23)18-4-6-19(28)7-5-18/h8-13,18-19,28H,4-7,24H2,1H3;8-13,18H,4-7,24H2,1H3.
What are the key properties of 4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one?
4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one has a molecular weight of 738.90 g/mol, XLogP of 11.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one is sourced from PubChem (CID 158103657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).